6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one

C13H20N2O2 — CID 113489117

IUPAC6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one
SMILESCCN1C(=O)CCCC(N)C1c1occc1C
InChIInChI=1S/C13H20N2O2/c1-3-15-11(16)6-4-5-10(14)12(15)13-9(2)7-8-17-13/h7-8,10,12H,3-6,14H2,1-2H3
InChIKeyCNEJGOCKAVCQCC-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.99
Rot. Bonds2

About 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one

6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one (PubChem CID 113489117) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one.

Molecular Properties

Compound Name6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one
PubChem CID113489117
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one
SMILESCCN1C(=O)CCCC(N)C1c1occc1C
InChIInChI=1S/C13H20N2O2/c1-3-15-11(16)6-4-5-10(14)12(15)13-9(2)7-8-17-13/h7-8,10,12H,3-6,14H2,1-2H3
InChIKeyCNEJGOCKAVCQCC-UHFFFAOYSA-N
XLogP1.99
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one
CID 81312437
6-amino-7-(4-cyclopropylphenyl)-1-ethylazepan-2-one
CID 79978466
6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one
CID 66159957
6-amino-1-ethyl-7-(1-propylpyrazol-4-yl)azepan-2-one
CID 103573255
6-amino-7-(2-ethylpyrazol-3-yl)-1-propylazepan-2-one
CID 114557788
6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one
CID 105411529
5-amino-6-(3-cyclopropylphenyl)-1-ethylpiperidin-2-one
CID 79978123
6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
CID 106818668
6-amino-7-(3-ethylimidazol-4-yl)-1-propylazepan-2-one
CID 66133666
5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one
CID 81441259
1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid
CID 114557657
5-amino-1-ethyl-6-methylpiperidin-2-one
CID 83682095

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one?
The IUPAC name of 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one (CID 113489117) is 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one.
What is the SMILES notation for 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one?
The canonical SMILES for 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one is CCN1C(=O)CCCC(N)C1c1occc1C.
What is the InChIKey of 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one?
The InChIKey is CNEJGOCKAVCQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-15-11(16)6-4-5-10(14)12(15)13-9(2)7-8-17-13/h7-8,10,12H,3-6,14H2,1-2H3.
What are the key properties of 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one?
6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-ethyl-7-(3-methylfuran-2-yl)azepan-2-one is sourced from PubChem (CID 113489117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).